MRChemSoft/mrcpp

MRCPP-2.0 wishlist

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Dear 🤶

Please edit and add new features at will.

  • make FunctionTree copyable
  • introduce callable projectors and operators that return new FunctionTree
  • switch to absolute precision measure rather than relative
  • incorporate 4*pi into Poisson and Helmholtz operators
  • MPI distributable FunctionTree
  • 6D capabilities?

Import from MRChem:

  • complex functions
  • tensor operators and extend to functions?
  • fast addition/rotation
  • fast exchange